(2R)-N1-(4-cyano-2-ethylphenyl)pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 676433
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: C(=O)(N1[C@@H](C(=O)N)CCC1)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)N1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C15H18N4O2/c1-2-11-8-10(9-16)5-6-12(11)18-15(21)19-7-3-4-13(19)14(17)20/h5-6,8,13H,2-4,7H2,1H3,(H2,17,20)(H,18,21)/t13-/m1/s1
• InChIKey: NPHJCVIHGKNSJR-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N1-(4-cyano-2-ethylphenyl)pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2R)-N1-(4-cyano-2-ethylphenyl)pyrrolidine-1,2-dicarboxamide
• Synonyms: (2R)-N~1~-(4-cyano-2-ethylphenyl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4276434
• LogD (pH = 7.4): 1.4276427
• Log P: 1.4276434
• Molar Refractivity: 79.948 cm^3
• Polarizability: 29.648224 Å^3
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.38
• LOG S: -1.88
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 3